Phenothrin_RR_CONF145_octanol

Title:	Phenothrin_RR_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461711
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF145_octanol
O	0.201196	-1.463637	1.608844
O	-0.237878	-2.440108	-0.350664
O	3.786888	1.846878	-0.214843
C	-2.373106	-0.109828	-0.477474
C	-3.039690	-1.418637	-0.173645
C	-1.850457	-0.979968	0.653865
C	-3.041797	1.177090	-0.059328
C	-1.599414	0.018476	-1.766352
C	-4.366432	-1.516249	0.471903
C	-0.572464	-1.707862	0.549767
C	-5.427576	-2.160412	-0.023199
C	-6.713717	-2.234570	0.742552
C	-5.438334	-2.868392	-1.345616
C	1.489934	-2.080688	1.640298
C	2.452157	-1.451307	0.672521
C	2.624355	-0.070563	0.665811
C	3.202510	-2.244098	-0.187090
C	3.541836	0.501980	-0.204092
C	4.130383	-1.661110	-1.038621
C	4.300789	-0.286035	-1.058808
C	2.749860	2.732733	-0.110595
C	1.554173	2.552439	-0.795848
C	2.959183	3.865871	0.662326
C	0.563296	3.517947	-0.693804
C	1.962719	4.828209	0.746873
C	0.760326	4.657451	0.075304
H	-2.810141	-2.202510	-0.888155
H	-2.070720	-0.604356	1.647471
H	-3.780894	1.482199	-0.803201
H	-2.306809	1.980677	0.024103
H	-3.551639	1.099742	0.900524
H	-2.246566	0.434888	-2.541252
H	-1.220476	-0.931550	-2.136853
H	-0.751111	0.697068	-1.651122
H	-4.469360	-1.032582	1.439203
H	-7.526246	-1.748018	0.196051
H	-6.639575	-1.765295	1.723711
H	-7.022331	-3.273301	0.889985
H	-4.635059	-2.557744	-2.011102
H	-6.381671	-2.693185	-1.867555
H	-5.357714	-3.950699	-1.211696
H	1.409531	-3.155104	1.464633
H	1.833703	-1.938721	2.665288
H	2.053890	0.552903	1.344766
H	3.062881	-3.317971	-0.190163
H	4.714392	-2.280206	-1.707204
H	5.014504	0.175584	-1.729582
H	1.394481	1.675139	-1.410554
H	3.897051	3.994307	1.188361
H	-0.366697	3.379431	-1.230775
H	2.128745	5.712278	1.349045
H	-0.016114	5.407691	0.147228

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.429191
O1	C10	1.334106
O2	C10	1.207853
O3	C18	1.367083
O3	C21	1.367857
C4	C7	1.509355
C4	C6	1.519945
C4	C8	1.508731
C4	C5	1.499876
C5	H27	1.085207
C5	C9	1.478683
C5	C6	1.513763
C6	H28	1.084829
C6	C10	1.474426
C7	H30	1.092209
C7	H31	1.089604
C7	H29	1.092109
C8	H33	1.087849
C8	H32	1.092096
C8	H34	1.092421
C9	H35	1.086369
C9	C11	1.336450
C11	C12	1.498677
C11	C13	1.500046
C12	H37	1.090133
C12	H36	1.093435
C12	H38	1.093591
C13	H39	1.088405
C13	H40	1.092247
C13	H41	1.093537
C14	C15	1.502859
C14	H43	1.090384
C14	H42	1.091647
C15	C16	1.391456
C15	C17	1.389417
C16	C18	1.387915
C16	H44	1.084030
C17	C19	1.387778
C17	H45	1.082917
C18	C20	1.388350
C19	C20	1.385741
C19	H46	1.082289
C20	H47	1.082783
C21	C22	1.389872
C21	C23	1.387525
C22	C24	1.387248
C22	H48	1.083061
C23	H49	1.082961
C23	C25	1.387870
C24	C26	1.388819
C24	H50	1.082780
C25	H51	1.082476
C25	C26	1.387772
C26	H52	1.082078

Solvation input


CPCM Dielectric	-0.02583826Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86989205	Eh
Nuclear Repulsion	2263.90246077	Eh
Electronic Energy	-3381.77235282	Eh
One Electron Energy	-6017.33021505	Eh
Two Electron Energy	2635.55786223	Eh
Potential Energy	-2230.67641542	Eh
Kinetic Energy	1112.80652337	Eh
Virial Ratio	2.00455009
Dispersion correction	-0.025520709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.27812	32.42030	-0.85782
y	-4.51803	4.91236	0.39433
z	-4.08411	4.63459	0.55048
μ [Debye]			2.77787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86989205	Eh
Final Single Point Energy	-1117.89541276
CPCM Dielectric	-0.02583826	Eh
Nuclear Repulsion	2263.90246077	Eh
Dispersion correction	-0.025520709	Eh

Report data

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